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There are 32785 results for: content related to: A comparison of attack angle dependence of exchange channel of reaction H + HS (v = 0, 1; j = 0) on 3A″ and 3A′ surfaces

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    Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 14–49, Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli and Matteo Cococcioni

    Article first published online : 26 JUL 2013, DOI: 10.1002/qua.24521

  2. Shape and location of multiple charge carriers in linear π-electron systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 6, 15 March 2014, Pages: 416–428, Oleg S. Nychyporenko, Olga P. Melnyk, Olexandr O. Viniychuk, Tetiana M. Pinchuk-Rugal, Volodymyr A. Brusentsov, Elena L. Pavlenko, Oksana P. Dmytrenko, Nikolay P. Kulish and Olexiy D. Kachkovsky

    Article first published online : 23 NOV 2013, DOI: 10.1002/qua.24585

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    Theory and calculation for the electronic coupling in excitation energy transfer

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 102–115, Zhi-Qiang You and Chao-Ping Hsu

    Article first published online : 7 AUG 2013, DOI: 10.1002/qua.24528

  4. You have full text access to this OnlineOpen article
    Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2110–2142, Art D. Bochevarov, Edward Harder, Thomas F. Hughes, Jeremy R. Greenwood, Dale A. Braden, Dean M. Philipp, David Rinaldo, Mathew D. Halls, Jing Zhang and Richard A. Friesner

    Article first published online : 4 JUL 2013, DOI: 10.1002/qua.24481

  5. Molecular dynamics simulation of nonsteroidal antiinflammatory drugs, naproxen and relafen, in a lipid bilayer membrane

    International Journal of Quantum Chemistry

    Volume 113, Issue 15, 5 August 13, Pages: 1919–1930, Abbas Yousefpour, Sepideh Amjad Iranagh, Yousef Nademi and Hamid Modarress

    Article first published online : 22 FEB 2013, DOI: 10.1002/qua.24415

  6. A structural and vibrational investigation on the antiviral deoxyribonucleoside thymidine agent in gas and aqueous solution phases

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 209–221, Maria Belén Márquez and Silvia Antonia Brandán

    Article first published online : 19 SEP 2013, DOI: 10.1002/qua.24545

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    Milestones in graphical bioinformatics

    International Journal of Quantum Chemistry

    Volume 113, Issue 22, 15 November 2013, Pages: 2413–2446, Milan Randić, Marjana Novič and Dejan Plavšić

    Article first published online : 7 JUN 2013, DOI: 10.1002/qua.24479

  8. Emerging polymorphism in nanostructured TiO2: Quantum chemical comparison of anatase, rutile, and brookite clusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2611–2620, Marta Gałyńska and Petter Persson

    Article first published online : 31 JUL 2013, DOI: 10.1002/qua.24522

  9. Design of high-performance chlorine type dyes for dye-sensitized solar cells

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 222–232, Yuan-chao Li, Ya-qing Feng, Ya-ting Wang, Chen-cheng Fan, Xiu-jun Liu, Xiang-gao Li and Bao Zhang

    Article first published online : 19 SEP 2013, DOI: 10.1002/qua.24547

  10. Electronic properties of the low-lying spin states of dimethylnitrosamine coordinated to Fe(III) heme models: An ab initio study

    International Journal of Quantum Chemistry

    Volume 114, Issue 8, 15 April 2014, Pages: 508–520, Ezequiel F. V. Leitão, Elizete Ventura, Otávio L. de Santana and Silmar A. do Monte

    Article first published online : 9 DEC 2013, DOI: 10.1002/qua.24595

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    Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis

    International Journal of Quantum Chemistry

    Volume 114, Issue 19, October 5, 2014, Pages: 1239–1252, Juan Andrés, Patricio González-Navarrete and Vicent Sixte Safont

    Article first published online : 14 MAR 2014, DOI: 10.1002/qua.24665

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    Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 1–7, Gloria Tabacchi, Ettore Fois, Davide Barreca and Alberto Gasparotto

    Article first published online : 2 JUL 2013, DOI: 10.1002/qua.24505

  13. Ab initio chemical kinetics for the unimolecular decomposition of Si2H5 radical and related reverse bimolecular reactions

    International Journal of Quantum Chemistry

    Volume 114, Issue 4, 15 February 2014, Pages: 278–288, Shang-Ying Wu, Yun-Min Lee, Jong-Shinn Wu and Ming-Chang Lin

    Article first published online : 7 OCT 2013, DOI: 10.1002/qua.24557

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    CRYSTAL14: A program for the ab initio investigation of crystalline solids

    International Journal of Quantum Chemistry

    Volume 114, Issue 19, October 5, 2014, Pages: 1287–1317, Roberto Dovesi, Roberto Orlando, Alessandro Erba, Claudio M. Zicovich-Wilson, Bartolomeo Civalleri, Silvia Casassa, Lorenzo Maschio, Matteo Ferrabone, Marco De La Pierre, Philippe D'Arco, Yves Noël, Mauro Causà, Michel Rérat and Bernard Kirtman

    Article first published online : 11 MAR 2014, DOI: 10.1002/qua.24658

  15. Catalytic Activities of Au6, Au 6−, and Au 6+ Clusters for CO oxidation: A density functional study

    International Journal of Quantum Chemistry

    Subhi Baishya and Ramesh C. Deka

    Article first published online : 18 JUN 2014, DOI: 10.1002/qua.24725

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    Odd-hydrogen: An account on electronic structure, kinetics and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?

    International Journal of Quantum Chemistry

    António J. C. Varandas

    Article first published online : 21 NOV 2013, DOI: 10.1002/qua.24580

  17. Backbiting and β-scission reactions in free-radical polymerization of methyl acrylate

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 345–360, Shi Liu, Sriraj Srinivasan, Michael C. Grady, Masoud Soroush and Andrew M. Rappe

    Article first published online : 19 NOV 2013, DOI: 10.1002/qua.24572

  18. Modulation of hydrogen bonding upon ion binding: Insights into cooperativity

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 145–153, A. Subha Mahadevi and G. Narahari Sastry

    Article first published online : 10 AUG 2013, DOI: 10.1002/qua.24529

  19. Information-theoretical analysis for the SN2 exchange reaction CH3Cl + F

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2589–2599, Moyocoyani Molina-Espíritu, Rodolfo O. Esquivel, Juan Carlos Angulo, Juan Antolín, Cristina Iuga and Jesús S. Dehesa

    Article first published online : 17 JUL 2013, DOI: 10.1002/qua.24510

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    Atomistic modeling toward high-efficiency carbon capture: A brief survey with a few illustrative examples

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 163–175, Amitesh Maiti

    Article first published online : 15 NOV 2013, DOI: 10.1002/qua.24579